Navigation

HEAS Data Platform · Materials Science Database

Pm4SmHo2

Alexandria ALEX

Alex-ID: agm005874087 · Space group: Fdd2 (#43)

Basic Information

Formula
Pm4SmHo2
Alex-ID
agm005874087
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
470.15
ų
Cell a
12.5470
Å
Cell b
12.5470
Å
Cell c
6.8114
Å
α angle
97.03
°
β angle
97.03
°
γ angle
150.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SmHo2
Pm
8.00 · 57.1%
Sm
2.00 · 14.3%
Ho
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-64.9426
eV
Raw total energy
-64.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

PmSm2 Pm3SmHo4 Pm

Computed at

2023-10-14 14:57:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005874087).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005874087
data_agm005874087
_cell_length_a     12.54701
_cell_length_b     12.54701
_cell_length_c     6.81144
_cell_angle_alpha  97.02855
_cell_angle_beta   97.02843
_cell_angle_gamma  150.12276
_cell_volume       470.15042
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.71476 0.17791 0.86877 1.00000
  Pm2 Pm 0.17791 0.71477 0.36878 1.00000
  Pm3 Pm 0.18535 0.79352 0.89902 1.00000
  Pm4 Pm 0.79351 0.18535 0.39902 1.00000
  Pm5 Pm 0.03634 0.14439 0.60121 1.00000
  Pm6 Pm 0.55911 0.59613 0.13132 1.00000
  Pm7 Pm 0.59613 0.55910 0.63131 1.00000
  Pm8 Pm 0.14439 0.03634 0.10122 1.00000
  Sm1 Sm 0.42547 0.67535 0.50053 1.00000
  Sm2 Sm 0.67535 0.42547 0.00053 1.00000
  Ho1 Ho 0.62153 0.30290 0.44858 1.00000
  Ho2 Ho 0.92354 0.10496 0.05204 1.00000
  Ho3 Ho 0.10496 0.92354 0.55204 1.00000
  Ho4 Ho 0.30290 0.62153 0.94858 1.00000
Get direct link